Rotation Entropy for non-Abelian point group sym and CC-methods.


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Gets Around
4:36:10 PM PDT - Tue, Jul 14th 2015
Do not invoke "task tce freq" with no tce input block. The defaults for tce may be far from optimal. Look at the examples and user manual for good settings. For example:
tce

  freeze atomic

  ccsd

  io ga

  2eorb

  2emet 13

  tilesize 30

  attilesize 30

end